!BIOSYM archive 3
PBC=ON
 Al/Fe substitutions in LaFeO3  perovskite                         -26963.311547
!DATE
PBC    7.3978    7.3978    7.3973   90.0000   90.0000   90.0000 (unknown)      
Al       0.000000000    0.000000000    0.000000000 CORE 0      al      Al  0.043
Al       7.397828250    7.397828250    3.698646020 CORE 0      al      Al  0.043
Fe       7.397828250    3.698914125    7.397292040 CORE 0      fe      Fe  1.971
Fe       0.000000000    3.698914125    3.698646020 CORE 0      fe      Fe  1.971
Fe       3.698914125    7.397828250    7.397292040 CORE 0      fe      Fe  1.971
Fe       3.698914125    0.000000000    3.698646020 CORE 0      fe      Fe  1.971
Al       3.698914125    3.698914125    0.000000000 CORE 0      al      Al  0.043
Al       3.698914125    3.698914125    3.698646020 CORE 0      al      Al  0.043
Fe       1.849457063    1.849457063    1.849323010 CORE 0      fe      Fe  1.971
Fe       1.849457063    1.849457063    5.547969030 CORE 0      fe      Fe  1.971
Fe       1.849457063    5.548371188    1.849323010 CORE 0      fe      Fe  1.971
Fe       1.849457063    5.548371188    5.547969030 CORE 0      fe      Fe  1.971
Fe       5.548371188    1.849457063    1.849323010 CORE 0      fe      Fe  1.971
Fe       5.548371188    1.849457063    5.547969030 CORE 0      fe      Fe  1.971
Fe       5.548371188    5.548371188    1.849323010 CORE 0      fe      Fe  1.971
Fe       5.548371188    5.548371188    5.547969030 CORE 0      fe      Fe  1.971
O        1.849457063    1.849457063    7.397292040 CORE 0      o       O   0.513
O        1.849457063    1.849457063    3.698646020 CORE 0      o       O   0.513
O        1.849457063    5.548371188    7.397292040 CORE 0      o       O   0.513
O        1.849457063    5.548371188    3.698646020 CORE 0      o       O   0.513
O        5.548371188    1.849457063    7.397292040 CORE 0      o       O   0.513
O        5.548371188    1.849457063    3.698646020 CORE 0      o       O   0.513
O        5.548371188    5.548371188    7.397292040 CORE 0      o       O   0.513
O        5.548371188    5.548371188    3.698646020 CORE 0      o       O   0.513
O        7.397828250    1.837863350    1.849323010 CORE 0      o       O   0.513
O        7.397828250    1.837863350    5.547969030 CORE 0      o       O   0.513
O        7.397828250    5.559964901    1.849323010 CORE 0      o       O   0.513
O        7.397828250    5.559964901    5.547969030 CORE 0      o       O   0.513
O        3.698914125    1.861050775    1.849323010 CORE 0      o       O   0.513
O        3.698914125    1.861050775    5.547969030 CORE 0      o       O   0.513
O        3.698914125    5.536777475    1.849323010 CORE 0      o       O   0.513
O        3.698914125    5.536777475    5.547969030 CORE 0      o       O   0.513
O        1.837863350    7.397828250    1.849323010 CORE 0      o       O   0.513
O        1.837863350    7.397828250    5.547969030 CORE 0      o       O   0.513
O        1.861050775    3.698914125    1.849323010 CORE 0      o       O   0.513
O        1.861050775    3.698914125    5.547969030 CORE 0      o       O   0.513
O        5.559964901    7.397828250    1.849323010 CORE 0      o       O   0.513
O        5.559964901    7.397828250    5.547969030 CORE 0      o       O   0.513
O        5.536777475    3.698914125    1.849323010 CORE 0      o       O   0.513
O        5.536777475    3.698914125    5.547969030 CORE 0      o       O   0.513
end
end
